3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole

C16H20N4O3 — CID 33198749

IUPAC3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)on1
InChIInChI=1S/C16H20N4O3/c1-13-10-16(23-17-13)12-19-8-6-18(7-9-19)11-14-2-4-15(5-3-14)20(21)22/h2-5,10H,6-9,11-12H2,1H3
InChIKeyZZUABPHIMFMLDC-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.21
Rot. Bonds5

About 3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole

3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 33198749) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
PubChem CID33198749
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)on1
InChIInChI=1S/C16H20N4O3/c1-13-10-16(23-17-13)12-19-8-6-18(7-9-19)11-14-2-4-15(5-3-14)20(21)22/h2-5,10H,6-9,11-12H2,1H3
InChIKeyZZUABPHIMFMLDC-UHFFFAOYSA-N
XLogP2.21
TPSA75.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 30149597
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide
CID 134063468
1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 787263
3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole
CID 133408182
3-methyl-5-[[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 71908110
1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 165434165
3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2-oxazole
CID 171326405
2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile
CID 171780065
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
2-amino-2-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 61264451
N,N,4-trimethyl-1-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 126830526

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole (CID 33198749) is 3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole is Cc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)on1.
What is the InChIKey of 3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is ZZUABPHIMFMLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-13-10-16(23-17-13)12-19-8-6-18(7-9-19)11-14-2-4-15(5-3-14)20(21)22/h2-5,10H,6-9,11-12H2,1H3.
What are the key properties of 3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole?
3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 316.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 33198749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).